CAS 16386-93-9 2,2-Dimethyl-4-pentenoic acid (HCID 140065)

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Basic information

CAS: 16386-93-9
Standard SMILES: C=CCC(C)(C)C(=O)O
InChIKey: BGUAPYRHJPWVEM-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Overview

2,2-dimethyl-4-pentenoic acid is a methyl-branched fatty acid.

Names & identifiers

Preferred name: 2,2-Dimethyl-4-pentenoic acid
IUPAC: 2,2-dimethylpent-4-enoic acid
English name: 2,2-Dimethyl-4-pentenoic acid
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

2,2-dimethyl-4-pentenoic acid16386-93-94-Pentenoic acid, 2,2-dimethyl-8CR4G8F32NUNII-8CR4G8F32NDTXSID00167667RefChem:81066DTXCID20901582,2-dimethylpent-4-enoic acidMFCD000123042,2-Dimethyl-pent-4-enoic acidLMFA01020121

Show more names

EOS-61425RARECHEM AL BE 06842,2-Dimethyl-4-pentenoicAcid>2,2-Dimethyl-4-pentenoic acid 95%2,2-Dimethy1-4-pentenoic acid, 95%

SCHEMBL2934852,2-dimethylpent-4-enoicacidCHEBI:179475AKOS006223729BS-15581SY021108D4354EN300-147778

Database identifiers

CAS: 16386-93-9
PubChem CID: 140065
DTXSID: DTXSID00167667
ChEBI: CHEBI:179475
UNII: 8CR4G8F32N
EC Number: 624-906-6
Nikkaji: J410.589C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 125

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Physicochemical properties

Melting point: -9.25 °C · -9.25°C (estimate)
Boiling point: 104 · 104-108 °C/20 mmHg (lit.)
Density: 0.933 g/mL · 0.933 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.431(lit.)
Flash point: 191 °F · 191 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.75 · 4.75±0.10(Predicted)
form: Liquid
color: Clear colorless to yellow
Water Solubility: Soluble in water.
InChI: InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKey: BGUAPYRHJPWVEM-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29161900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B